7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

C24H24BrN5O2 — CID 82018552

About 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 82018552) has the molecular formula C24H24BrN5O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
• PubChem CID: 82018552
• Molecular Formula: C24H24BrN5O2
• Molecular Weight: 494.39 g/mol
• Exact Mass: 493.11
• IUPAC Name: 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccc(Br)cc2)n(C)c1=O
• InChI: InChI=1S/C24H24BrN5O2/c1-27-22-21(23(31)28(2)24(27)32)30(13-16-7-9-19(25)10-8-16)20(26-22)15-29-12-11-17-5-3-4-6-18(17)14-29/h3-10H,11-15H2,1-2H3
• InChIKey: NDFSJGJFJVAVJB-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.39
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione (CID 82018552) is 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccc(Br)cc2)n(C)c1=O.

What is the InChIKey of 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?

The InChIKey is NDFSJGJFJVAVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O2/c1-27-22-21(23(31)28(2)24(27)32)30(13-16-7-9-19(25)10-8-16)20(26-22)15-29-12-11-17-5-3-4-6-18(17)14-29/h3-10H,11-15H2,1-2H3.

What are the key properties of 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?

7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 494.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 82018552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).